1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 525553
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCC(F)(F)F)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCC(F)(F)F)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H27F3N4O/c1-12(2)10-25-15-6-5-13(22-11-18(19,20)21)9-14(15)16(23-25)17(26)24-7-3-4-8-24/h12-13,22H,3-11H2,1-2H3
• InChIKey: COEUTNXTJCHTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-3-(1-pyrrolidinylcarbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.765967
• LogD (pH = 7.4): 2.8443763
• Log P: 2.8454735
• 摩尔折射率: 105.8118 cm^3
• 极化性: 34.88741 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4